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1140-36-9 | 2,1-Benzisoxazole, 3-(4-broMophenyl)-
CAS No: 1140-36-9 Catalog No: AG000A9U MDL No:
Product Description
Catalog Number:
AG000A9U
Chemical Name:
2,1-Benzisoxazole, 3-(4-broMophenyl)-
CAS Number:
1140-36-9
Molecular Formula:
C13H8BrNO
Molecular Weight:
274.1127
IUPAC Name:
3-(4-bromophenyl)-2,1-benzoxazole
InChI:
InChI=1S/C13H8BrNO/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h1-8H
InChI Key:
SHCCGVDBBQECPF-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1onc2c1cccc2
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.979g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.117g/mol
Monoisotopic Mass:
272.979g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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